| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1081558
Max Phase: Preclinical
Molecular Formula: C22H22N4O4
Molecular Weight: 406.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/CCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1
Standard InChI: InChI=1S/C22H22N4O4/c1-26-21(27)18(11-16-5-8-19-20(12-16)30-14-29-19)25-22(26)24-10-9-23-13-15-3-6-17(28-2)7-4-15/h3-8,11-13H,9-10,14H2,1-2H3,(H,24,25)/b18-11-,23-13+
Standard InChI Key: HYZCCPWOMHLGOG-WJBQSONESA-N
Associated Targets(Human)
Casein kinase I isoform alpha/subunit beta 18 Activities
Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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Glycogen synthase kinase-3 736 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 406.44 | Molecular Weight (Monoisotopic): 406.1641 | AlogP: 2.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.75 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.41 | CX LogP: 2.46 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -0.53 |
References
| 1. Debdab M, Renault S, Lozach O, Meijer L, Paquin L, Carreaux F, Bazureau JP.. (2010) Synthesis and preliminary biological evaluation of new derivatives of the marine alkaloid leucettamine B as kinase inhibitors., 45 (2): [PMID:19879673] [10.1016/j.ejmech.2009.10.009] |
Source
Source(1):